6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C35H34ClFN6O3 — CID 163389567

IUPAC6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cccnc1Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc21
InChIInChI=1S/C35H34ClFN6O3/c1-20-7-6-12-38-29(20)18-42-17-25(23-8-10-26(36)27(37)16-23)24-9-11-28(40-32(24)42)33(44)43-14-13-41(19-35(43,4)5)30-15-21(2)31(34(45)46)22(3)39-30/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,45,46)
InChIKeyWBBLWJSPZANZSH-UHFFFAOYSA-N
MW641.15 g/mol
LogP6.70
Rot. Bonds6

About 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389567) has the molecular formula C35H34ClFN6O3 and a molecular weight of 641.15 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID163389567
Molecular FormulaC35H34ClFN6O3
Molecular Weight641.15 g/mol
Exact Mass640.24
IUPAC Name6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cccnc1Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc21
InChIInChI=1S/C35H34ClFN6O3/c1-20-7-6-12-38-29(20)18-42-17-25(23-8-10-26(36)27(37)16-23)24-9-11-28(40-32(24)42)33(44)43-14-13-41(19-35(43,4)5)30-15-21(2)31(34(45)46)22(3)39-30/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,45,46)
InChIKeyWBBLWJSPZANZSH-UHFFFAOYSA-N
XLogP6.70
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389567) is 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cccnc1Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc21.
What is the InChIKey of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is WBBLWJSPZANZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN6O3/c1-20-7-6-12-38-29(20)18-42-17-25(23-8-10-26(36)27(37)16-23)24-9-11-28(40-32(24)42)33(44)43-14-13-41(19-35(43,4)5)30-15-21(2)31(34(45)46)22(3)39-30/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,45,46).
What are the key properties of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 641.15 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).